Parameter Based Methods for Compound Selection from Chemical Databases

Abstract

Abstract Two algorithms for the selection of subsets of compounds from chemical databases are presented and discussed. The first is designed to select representative subsets whilst the second is intended to select compounds which cover the available property space. Both make use of calculated physicochemical parameters in contrast to more common methods based on molecular fingerprints. This is an approach to molecular similarity which has proved successful in the past. The methods are illustrated with examples and discussed.